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Chemical Society reviews, ISSN 0306-0012, 6/2016, Volume 45, Issue 13, pp. 3621 - 364
Dissociative chemisorption is the initial and often rate-limiting step in many heterogeneous processes. As a result, an in-depth understanding of the reaction... 
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Potential energy | Chemisorption | Transition metals | Dynamics | Surface chemistry | Density functional theory | Mathematical models | Selectivity
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 01/2012, Volume 134, Issue 3, pp. 1464 - 1467
The mechanism and origins of Z-selectivity in olefin metathesis with chelated Ru catalysts were explored using density functional theory... 
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Usage | Ruthenium | Olefins | Analysis | Density functionals | Chemical properties | Catalysis | Carbenes
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 01/2014, Volume 136, Issue 1, pp. 344 - 355
Density functional theory investigations have elucidated the mechanism and origins of meta-regioselectivity of Pd(II)-catalyzed C–H olefinations of toluene... 
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Alkenes - chemistry | Molecular Structure | Catalysis | Palladium - chemistry | Computer Simulation | Nitriles - chemistry | Density functionals | Nitriles | Palladium | Research | Analysis | Index Medicus
Journal Article